Geometry & MOs

Info

ID:	315101
PubChem CID:	126624438
Reduced:	ClOSN5C20H20 (1)
Stoich.:	ABCD5E20F20 (1)
Weight, g/mol:	447.134066
ΔH_f, kcal/mol:	44.89
Dipole, Da:	2.42
IP(EA), eV:	-8.81(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)N2C(CC3=C2C=CC(=C3)Cl)C)C4=CN=CC=C4

DOS

IR

Vibrations